CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187117_p0 (2529010)

Formula C₂₇H₃₂ClN₅O₂

MW 494.04

InChIKey LGKSORJOFTYZIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.5426

PSA 57.34

MR 143.864

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.28527

PM7_Total_Energy_ev -5534.45837

PM7_Electronic_Energy_ev -55032.48409

PM7_Dipole_Debye 3.05206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.454

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 458.66

PM7_COSMO_Volue_cubic_ang 604.57

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 8.454

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.407

PM7_Electronigativity_ev 4.407

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 2.399511860637509

OPENEYE_Name 4-[(1~{S})-2-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1-methyl-ethyl]morpholine

SMILES c1cc2c(cc1c3cnn(c3)C)nc(n2CC(C)N4CCOCC4)CCc5ccc(c(c5)Cl)OC

Canonical_SMILES COc1ccc(cc1Cl)CCc1nc2c(n1C[C@@H](N1CCOCC1)C)ccc(c2)c1cnn(c1)C

InChI 1/C27H32ClN5O2/c1-19(32-10-12-35-13-11-32)17-33-25-7-6-21(22-16-29-31(2)18-22)15-24(25)30-27(33)9-5-20-4-8-26(34-3)23(28)14-20/h4,6-8,14-16,18-19H,5,9-13,17H2,1-3H3

InChI_3D 1S/C27H32ClN5O2/c1-19(32-10-12-35-13-11-32)17-33-25-7-6-21(22-16-29-31(2)18-22)15-24(25)30-27(33)9-5-20-4-8-26(34-3)23(28)14-20/h4,6-8,14-16,18-19H,5,9-13,17H2,1-3H3/t19-/m0/s1

AuxInfo 1/0/N:21,22,23,2,24,1,3,4,25,17,18,19,20,6,5,7,26,8,27,11,9,10,15,12,13,14,16,35,28,29,30,32,31,34,33/E:(10,11)(12,13)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s7d8s9;s2d6;s5;s3d12;s4;s6d14;;;;s17;s18;;;;s11;s16s24;;s21s26;d7;s12d16;s8s22s28;s13s16s26;s17s18s27;s19s20;s14s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;6.787,.3619,0;.868,.5079,0;7.787,.3663,0;.868,-1.5037,0;6.7897,-1.3732,0;-.9698,-2.5015,0;-1.7813,-1.1022,0;0,-1.0058,0;-.8653,-1.507,0;6.2858,-.5034,0;1.736,-1.0071,0;1.736,0,0;8.291,-.5034,0;7.7948,-1.3776,0;3.2858,-.5036,0;4.8315,4.0825,0;3.1815,4.6187,0;5.1422,5.0385,0;3.4921,5.5747,0;4.2629,1.904,0;-3.446,-1.7434,0;9.7871,.3693,0;5.2858,-.5035,0;4.2858,-.5035,0;3.0029,1.262,0;3.3119,2.2131,0;-1.947,-2.7155,0;2.6938,-1.3184,0;-2.4513,-1.8467,0;2.6938,.311,0;3.8527,3.8774,0;4.4741,5.7894,0;9.2909,-.499,0;8.2962,-2.2429,0;-.4337,.2487,0;6.5364,.7946,0;.868,1.0079,0;8.0358,.8001,0;.8677,-2.0037,0;6.5391,-1.8058,0;-.5971,-2.8349,0;-1.886,-.6132,0;4.848,3.5827,0;5.3266,4.0124,0;2.7398,4.853,0;2.8744,4.2241,0;5.5832,4.8028,0;5.4516,5.4312,0;3.4727,6.0743,0;2.9968,5.6433,0;4.4175,2.3796,0;4.1084,1.4285,0;4.7385,1.7495,0;-3.4976,-2.2408,0;-3.3943,-1.2461,0;-3.9433,-1.6918,0;9.353,.6173,0;10.2212,.1212,0;10.0351,.8034,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-.0035,0;4.2858,-1.0035,0;3.4784,1.1075,0;2.5273,1.4166,0;2.8364,2.3676,0;

Duplicates CHEMBL5187117_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187117_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187117_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187117_p0.sdf

Formula	C₂₇H₃₂ClN₅O₂
MW	494.04
InChIKey	LGKSORJOFTYZIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.5426
PSA	57.34
MR	143.864
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.28527
PM7_Total_Energy_ev	-5534.45837
PM7_Electronic_Energy_ev	-55032.48409
PM7_Dipole_Debye	3.05206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.454
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	458.66
PM7_COSMO_Volue_cubic_ang	604.57
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	8.454
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.407
PM7_Electronigativity_ev	4.407
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	2.399511860637509
OPENEYE_Name	4-[(1~{S})-2-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1-methyl-ethyl]morpholine
SMILES	c1cc2c(cc1c3cnn(c3)C)nc(n2CC(C)N4CCOCC4)CCc5ccc(c(c5)Cl)OC
Canonical_SMILES	COc1ccc(cc1Cl)CCc1nc2c(n1C[C@@H](N1CCOCC1)C)ccc(c2)c1cnn(c1)C
InChI	1/C27H32ClN5O2/c1-19(32-10-12-35-13-11-32)17-33-25-7-6-21(22-16-29-31(2)18-22)15-24(25)30-27(33)9-5-20-4-8-26(34-3)23(28)14-20/h4,6-8,14-16,18-19H,5,9-13,17H2,1-3H3
InChI_3D	1S/C27H32ClN5O2/c1-19(32-10-12-35-13-11-32)17-33-25-7-6-21(22-16-29-31(2)18-22)15-24(25)30-27(33)9-5-20-4-8-26(34-3)23(28)14-20/h4,6-8,14-16,18-19H,5,9-13,17H2,1-3H3/t19-/m0/s1
AuxInfo	1/0/N:21,22,23,2,24,1,3,4,25,17,18,19,20,6,5,7,26,8,27,11,9,10,15,12,13,14,16,35,28,29,30,32,31,34,33/E:(10,11)(12,13)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;s7d8s9;s2d6;s5;s3d12;s4;s6d14;;;;s17;s18;;;;s11;s16s24;;s21s26;d7;s12d16;s8s22s28;s13s16s26;s17s18s27;s19s20;s14s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;6.787,.3619,0;.868,.5079,0;7.787,.3663,0;.868,-1.5037,0;6.7897,-1.3732,0;-.9698,-2.5015,0;-1.7813,-1.1022,0;0,-1.0058,0;-.8653,-1.507,0;6.2858,-.5034,0;1.736,-1.0071,0;1.736,0,0;8.291,-.5034,0;7.7948,-1.3776,0;3.2858,-.5036,0;4.8315,4.0825,0;3.1815,4.6187,0;5.1422,5.0385,0;3.4921,5.5747,0;4.2629,1.904,0;-3.446,-1.7434,0;9.7871,.3693,0;5.2858,-.5035,0;4.2858,-.5035,0;3.0029,1.262,0;3.3119,2.2131,0;-1.947,-2.7155,0;2.6938,-1.3184,0;-2.4513,-1.8467,0;2.6938,.311,0;3.8527,3.8774,0;4.4741,5.7894,0;9.2909,-.499,0;8.2962,-2.2429,0;-.4337,.2487,0;6.5364,.7946,0;.868,1.0079,0;8.0358,.8001,0;.8677,-2.0037,0;6.5391,-1.8058,0;-.5971,-2.8349,0;-1.886,-.6132,0;4.848,3.5827,0;5.3266,4.0124,0;2.7398,4.853,0;2.8744,4.2241,0;5.5832,4.8028,0;5.4516,5.4312,0;3.4727,6.0743,0;2.9968,5.6433,0;4.4175,2.3796,0;4.1084,1.4285,0;4.7385,1.7495,0;-3.4976,-2.2408,0;-3.3943,-1.2461,0;-3.9433,-1.6918,0;9.353,.6173,0;10.2212,.1212,0;10.0351,.8034,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-.0035,0;4.2858,-1.0035,0;3.4784,1.1075,0;2.5273,1.4166,0;2.8364,2.3676,0;
Duplicates	CHEMBL5187117_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187117_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187117_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187117_p0.sdf